benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C63H90N4O10 — CID 160793956

IUPACbenzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.COCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1
InChIInChI=1S/C35H48N2O5.C28H42N2O5/c1-33(2,3)42-32(39)37(30-22-29(30)28-14-9-6-10-15-28)24-34(26-40-4)18-20-36(21-19-34)25-35(16-11-17-35)31(38)41-23-27-12-7-5-8-13-27;1-26(2,3)35-25(33)30(23-17-22(23)21-9-6-5-7-10-21)18-27(20-34-4)13-15-29(16-14-27)19-28(24(31)32)11-8-12-28/h5-10,12-15,29-30H,11,16-26H2,1-4H3;5-7,9-10,22-23H,8,11-20H2,1-4H3,(H,31,32)/t29?,30-;22?,23-/m11/s1
InChIKeySCENNRPLJMFNGD-RRFYZAQVSA-N
MW1063.43 g/mol
LogP11.19
Rot. Bonds20

About benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 160793956) has the molecular formula C63H90N4O10 and a molecular weight of 1063.43 g/mol. Its IUPAC name is benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID160793956
Molecular FormulaC63H90N4O10
Molecular Weight1063.43 g/mol
Exact Mass1062.67
IUPAC Namebenzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.COCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1
InChIInChI=1S/C35H48N2O5.C28H42N2O5/c1-33(2,3)42-32(39)37(30-22-29(30)28-14-9-6-10-15-28)24-34(26-40-4)18-20-36(21-19-34)25-35(16-11-17-35)31(38)41-23-27-12-7-5-8-13-27;1-26(2,3)35-25(33)30(23-17-22(23)21-9-6-5-7-10-21)18-27(20-34-4)13-15-29(16-14-27)19-28(24(31)32)11-8-12-28/h5-10,12-15,29-30H,11,16-26H2,1-4H3;5-7,9-10,22-23H,8,11-20H2,1-4H3,(H,31,32)/t29?,30-;22?,23-/m11/s1
InChIKeySCENNRPLJMFNGD-RRFYZAQVSA-N
XLogP11.19
TPSA147.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.43
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 118290883
methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290821
benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 145259527
methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 118290785
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
CID 159521301
(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
CID 155633155
ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 155633138
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155265773
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 160793956) is benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is COCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1.COCC1(CN(C(=O)OC(C)(C)C)[C@@H]2CC2c2ccccc2)CCN(CC2(C(=O)OCc3ccccc3)CCC2)CC1.
What is the InChIKey of benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is SCENNRPLJMFNGD-RRFYZAQVSA-N. The full InChI is InChI=1S/C35H48N2O5.C28H42N2O5/c1-33(2,3)42-32(39)37(30-22-29(30)28-14-9-6-10-15-28)24-34(26-40-4)18-20-36(21-19-34)25-35(16-11-17-35)31(38)41-23-27-12-7-5-8-13-27;1-26(2,3)35-25(33)30(23-17-22(23)21-9-6-5-7-10-21)18-27(20-34-4)13-15-29(16-14-27)19-28(24(31)32)11-8-12-28/h5-10,12-15,29-30H,11,16-26H2,1-4H3;5-7,9-10,22-23H,8,11-20H2,1-4H3,(H,31,32)/t29?,30-;22?,23-/m11/s1.
What are the key properties of benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 1063.43 g/mol, XLogP of 11.19, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 160793956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).